Beispiel #1
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 def coords_angstrom(self):
   return [unit_conversion.bohr2angstrom(x) for x in self.coords]
Beispiel #2
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 def test_bohr2angstrom_numpy(self):
   x = np.random.uniform(size=(3,))
   x1 = units.bohr2angstrom(x)
   x2 = np.array([units.bohr2angstrom(v) for v in x])
   np.testing.assert_allclose(x1, x2)
Beispiel #3
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 def test_bohr_angstrom_idempotent(self):
   x = np.random.uniform()
   x1 = units.angstrom2bohr(units.bohr2angstrom(x))
   self.assertAlmostEqual(x, x1, places=10)
Beispiel #4
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 def test_bohr2angstrom(self):
   self.assertAlmostEqual(units.bohr2angstrom(2), 1.05835442134, places=10)